OpenRaiser/Intern-Atlas huggingface dataset:
Accelerating material discovery with a threshold-driven hybrid acquisition policy-based Bayesian optimization
Venue: arXiv cs.LG 2023
Year: 2023

Advancements in materials play a crucial role in technological progress. However, the process of discovering and developing materials with desired properties is often impeded by substantial experimental costs, extensive resource utilization, and lengthy development periods. To address these challenges, modern approaches often employ machine learning (ML) techniques such as Bayesian Optimization (BO), which streamline the search for optimal materials by iteratively selecting experiments that are most likely to yield beneficial results. However, traditional BO methods, while beneficial, often struggle with balancing the trade-off between exploration and exploitation, leading to sub-optimal performance in material discovery processes. This paper introduces a novel Threshold-Driven UCB-EI Bayesian Optimization (TDUE-BO) method, which dynamically integrates the strengths of Upper Confidence Bound (UCB) and Expected Improvement (EI) acquisition functions to optimize the material discovery process. Unlike the classical BO, our method focuses on efficiently navigating the high-dimensional material design space (MDS). TDUE-BO begins with an exploration-focused UCB approach, ensuring a comprehensive initial sweep of the MDS. As the model gains confidence, indicated by reduced uncertainty, it transitions to the more exploitative EI method, focusing on promising areas identified earlier. The UCB-to-EI switching policy dictated guided through continuous monitoring of the model uncertainty during each step of sequential sampling results in navigating through the MDS more efficiently while ensuring rapid convergence. The effectiveness of TDUE-BO is demonstrated through its application on three different material datasets, showing significantly better approximation and optimization performance over the EI and UCB-based BO methods in terms of the RMSE scores and convergence efficiency, respectively.
On the Quantification of Image Reconstruction Uncertainty without Training Data
Venue: arXiv cs.CV 2023
Year: 2023

Computational imaging plays a pivotal role in determining hidden information from sparse measurements. A robust inverse solver is crucial to fully characterize the uncertainty induced by these measurements, as it allows for the estimation of the complete posterior of unrecoverable targets. This, in turn, facilitates a probabilistic interpretation of observational data for decision-making. In this study, we propose a deep variational framework that leverages a deep generative model to learn an approximate posterior distribution to effectively quantify image reconstruction uncertainty without the need for training data. We parameterize the target posterior using a flow-based model and minimize their Kullback-Leibler (KL) divergence to achieve accurate uncertainty estimation. To bolster stability, we introduce a robust flow-based model with bi-directional regularization and enhance expressivity through gradient boosting. Additionally, we incorporate a space-filling design to achieve substantial variance reduction on both latent prior space and target posterior space. We validate our method on several benchmark tasks and two real-world applications, namely fastMRI and black hole image reconstruction. Our results indicate that our method provides reliable and high-quality image reconstruction with robust uncertainty estimation.
Ensembles of Quantum Classifiers
Venue: arXiv cs.ET 2023
Year: 2023

In the current era, known as Noisy Intermediate-Scale Quantum (NISQ), encoding large amounts of data in the quantum devices is challenging and the impact of noise significantly affects the quality of the obtained results. A viable approach for the execution of quantum classification algorithms is the introduction of a well-known machine learning paradigm, namely, the ensemble methods. Indeed, the ensembles combine multiple internal classifiers, which are characterized by compact sizes due to the smaller data subsets used for training, to achieve more accurate and robust prediction performance. In this way, it is possible to reduce the qubits requirements with respect to a single larger classifier while achieving comparable or improved performance. In this work, we present an implementation and an extensive empirical evaluation of ensembles of quantum classifiers for binary classification, with the purpose of providing insights into their effectiveness, limitations, and potential for enhancing the performance of basic quantum models. In particular, three classical ensemble methods and three quantum classifiers have been taken into account here. Hence, the scheme that has been implemented (in Python) has a hybrid nature. The results (obtained on real-world datasets) have shown an accuracy advantage for the ensemble techniques with respect to the single quantum classifiers, and also an improvement in robustness. In fact, the ensembles have turned out to be able to mitigate both unsuitable data normalizations and repeated measurement inaccuracies, making quantum classifiers more stable.
DIFFNAT: Improving Diffusion Image Quality Using Natural Image Statistics
Venue: arXiv cs.CV 2023
Year: 2023

Diffusion models have advanced generative AI significantly in terms of editing and creating naturalistic images. However, efficiently improving generated image quality is still of paramount interest. In this context, we propose a generic "naturalness" preserving loss function, viz., kurtosis concentration (KC) loss, which can be readily applied to any standard diffusion model pipeline to elevate the image quality. Our motivation stems from the projected kurtosis concentration property of natural images, which states that natural images have nearly constant kurtosis values across different band-pass versions of the image. To retain the "naturalness" of the generated images, we enforce reducing the gap between the highest and lowest kurtosis values across the band-pass versions (e.g., Discrete Wavelet Transform (DWT)) of images. Note that our approach does not require any additional guidance like classifier or classifier-free guidance to improve the image quality. We validate the proposed approach for three diverse tasks, viz., (1) personalized few-shot finetuning using text guidance, (2) unconditional image generation, and (3) image super-resolution. Integrating the proposed KC loss has improved the perceptual quality across all these tasks in terms of both FID, MUSIQ score, and user evaluation.
UFPS: A unified framework for partially-annotated federated segmentation in heterogeneous data distribution
Venue: arXiv cs.CV 2023
Year: 2023

Partially supervised segmentation is a label-saving method based on datasets with fractional classes labeled and intersectant. However, it is still far from landing on real-world medical applications due to privacy concerns and data heterogeneity. As a remedy without privacy leakage, federated partially supervised segmentation (FPSS) is formulated in this work. The main challenges for FPSS are class heterogeneity and client drift. We propose a Unified Federated Partially-labeled Segmentation (UFPS) framework to segment pixels within all classes for partially-annotated datasets by training a totipotential global model without class collision. Our framework includes Unified Label Learning and sparsed Unified Sharpness Aware Minimization for unification of class and feature space, respectively. We find that vanilla combinations for traditional methods in partially supervised segmentation and federated learning are mainly hampered by class collision through empirical study. Our comprehensive experiments on real medical datasets demonstrate better deconflicting and generalization ability of UFPS compared with modified methods.
Automatic Generation of Scenarios for System-level Simulation-based Verification of Autonomous Driving Systems
Venue: arXiv cs.LO 2023
Year: 2023

With increasing complexity of Automated Driving Systems (ADS), ensuring their safety and reliability has become a critical challenge. The Verification and Validation (V&V) of these systems are particularly demanding when AI components are employed to implement perception and/or control functions. In ESA-funded project VIVAS, we developed a generic framework for system-level simulation-based V&V of autonomous systems. The approach is based on a simulation model of the system, an abstract model that describes symbolically the system behavior, and formal methods to generate scenarios and verify the simulation executions. Various coverage criteria can be defined to guide the automated generation of the scenarios. In this paper, we describe the instantiation of the VIVAS framework for an ADS case study. This is based on the integration of CARLA, a widely-used driving simulator, and its ScenarioRunner tool, which enables the creation of diverse and complex driving scenarios. This is also used in the CARLA Autonomous Driving Challenge to validate different ADS agents for perception and control based on AI, shared by the CARLA community. We describe the development of an abstract ADS model and the formulation of a coverage criterion that focuses on the behaviors of vehicles relative to the vehicle with ADS under verification. Leveraging the VIVAS framework, we generate and execute various driving scenarios, thus testing the capabilities of the AI components. The results show the effectiveness of VIVAS in automatically generating scenarios for system-level simulation-based V&V of an automated driving system using CARLA and ScenarioRunner. Therefore, they highlight the potential of the approach as a powerful tool in the future of ADS V&V methodologies.
3vLTL: A Tool to Generate Automata for Three-valued LTL
Venue: arXiv cs.FL 2023
Year: 2023

Multi-valued logics have a long tradition in the literature on system verification, including run-time verification. However, comparatively fewer model-checking tools have been developed for multi-valued specification languages. We present 3vLTL, a tool to generate Buchi automata from formulas in Linear-time Temporal Logic (LTL) interpreted on a three-valued semantics. Given an LTL formula, a set of atomic propositions as the alphabet for the automaton, and a truth value, our procedure generates a Buchi automaton that accepts all the words that assign the chosen truth value to the LTL formula. Given the particular type of the output of the tool, it can also be seamlessly processed by third-party libraries in a natural way. That is, the Buchi automaton can then be used in the context of formal verification to check whether an LTL formula is true, false, or undefined on a given model.
Human Still Wins over LLM: An Empirical Study of Active Learning on Domain-Specific Annotation Tasks
Venue: arXiv cs.CL 2023
Year: 2023

Large Language Models (LLMs) have demonstrated considerable advances, and several claims have been made about their exceeding human performance. However, in real-world tasks, domain knowledge is often required. Low-resource learning methods like Active Learning (AL) have been proposed to tackle the cost of domain expert annotation, raising this question: Can LLMs surpass compact models trained with expert annotations in domain-specific tasks? In this work, we conduct an empirical experiment on four datasets from three different domains comparing SOTA LLMs with small models trained on expert annotations with AL. We found that small models can outperform GPT-3.5 with a few hundreds of labeled data, and they achieve higher or similar performance with GPT-4 despite that they are hundreds time smaller. Based on these findings, we posit that LLM predictions can be used as a warmup method in real-world applications and human experts remain indispensable in tasks involving data annotation driven by domain-specific knowledge.
FollowEval: A Multi-Dimensional Benchmark for Assessing the Instruction-Following Capability of Large Language Models
Venue: arXiv cs.CL 2023
Year: 2023

The effective assessment of the instruction-following ability of large language models (LLMs) is of paramount importance. A model that cannot adhere to human instructions might be not able to provide reliable and helpful responses. In pursuit of this goal, various benchmarks have been constructed to evaluate the instruction-following capacity of these models. However, these benchmarks are limited to a single language and are constructed using automated approaches, which restricts their applicability and the quality of the test examples they contain. To bridge this gap, we introduce the FollowEval benchmark in this paper. This benchmark is composed of instances in both English and Chinese, and all test examples are crafted by human experts. Furthermore, the FollowEval benchmark is designed to assess LLMs across five critical dimensions of instruction following: string manipulation, commonsense reasoning, logical reasoning, spatial reasoning, and response constraints. To enhance the complexity and present a sufficient challenge, each test example is designed to evaluate more than one dimension. We have evaluated various LLMs using the FollowEval benchmark and found that their performance significantly lags behind that of humans. This highlights the considerable room for improvement in the instruction-following ability of these models.
Safety Aware Autonomous Path Planning Using Model Predictive Reinforcement Learning for Inland Waterways
Venue: arXiv cs.LG 2023
Year: 2023

In recent years, interest in autonomous shipping in urban waterways has increased significantly due to the trend of keeping cars and trucks out of city centers. Classical approaches such as Frenet frame based planning and potential field navigation often require tuning of many configuration parameters and sometimes even require a different configuration depending on the situation. In this paper, we propose a novel path planning approach based on reinforcement learning called Model Predictive Reinforcement Learning (MPRL). MPRL calculates a series of waypoints for the vessel to follow. The environment is represented as an occupancy grid map, allowing us to deal with any shape of waterway and any number and shape of obstacles. We demonstrate our approach on two scenarios and compare the resulting path with path planning using a Frenet frame and path planning based on a proximal policy optimization (PPO) agent. Our results show that MPRL outperforms both baselines in both test scenarios. The PPO based approach was not able to reach the goal in either scenario while the Frenet frame approach failed in the scenario consisting of a corner with obstacles. MPRL was able to safely (collision free) navigate to the goal in both of the test scenarios.
The Software Genome Project: Venture to the Genomic Pathways of Open Source Software and Its Applications
Venue: arXiv cs.SE 2023
Year: 2023

With the boom in modern software development, open-source software has become an integral part of various industries, driving progress in computer science. However, the immense complexity and diversity of the open-source ecosystem also pose a series of challenges, including issues of quality, security, management, maintenance, compliance, and sustainability. Existing open-source governance approaches, while excelling in community building and collaboration, still face shortcomings in decentralized management, security, and maintenance. To address these challenges, inspired by the Human Genome Project, we treat the software source code as software DNA and propose the \textbf{Software Genome Project}, which is geared towards the secure monitoring and exploitation of open-source software. By identifying and labeling integrated and classified code features at a fine-grained level, and effectively identifying safeguards for functional implementations and non-functional requirements at different levels of granularity, Software Genome Project builds a complete set of software genome maps to help developers and managers gain a deeper understanding of software complexity and diversity. By dissecting and summarizing functional and undesirable genes, Software Genome Project helps facilitate targeted software remediation and optimization, provides valuable insight and understanding of the entire software ecosystem, and supports critical development tasks such as technology selection and open source governance. This project is expected to drive the evolution of software development towards more efficient, reliable, and sustainable software solutions.
The Communication GSC System with Energy Harvesting Nodes aided by Opportunistic Routing
Venue: arXiv cs.CY 2023
Year: 2023

In this paper, a cooperative communication network based on energy-harvesting (EH) decode-and-forward (DF) relays is proposed. For relay nodes, there is harvest-storage-use (HSU) structure in this system. And energy can be obtained from the surrounding environment through energy buffering. In order to improve the performance of the communication system, the opportunistic routing algorithm and the generalized selection combining (GSC) algorithm are adopted in this communication system. In addition, from discrete-time continuous-state space Markov chain model (DCSMC), a theoretical expression of the energy limiting distribution stored in infinite buffers is derived. Through using the probability distribution and state transition matrix, the theoretical expressions of system outage probability, throughput and time cost of per packet are obtained. Through the simulation verification, the theoretical results are in good agreement with the simulation results.
Natural Disaster Analysis using Satellite Imagery and Social-Media Data for Emergency Response Situations
Venue: arXiv cs.LG 2023
Year: 2023

Disaster Management is one of the most promising research areas because of its significant economic, environmental and social repercussions. This research focuses on analyzing different types of data (pre and post satellite images and twitter data) related to disaster management for in-depth analysis of location-wise emergency requirements. This research has been divided into two stages, namely, satellite image analysis and twitter data analysis followed by integration using location. The first stage involves pre and post disaster satellite image analysis of the location using multi-class land cover segmentation technique based on U-Net architecture. The second stage focuses on mapping the region with essential information about the disaster situation and immediate requirements for relief operations. The severely affected regions are demarcated and twitter data is extracted using keywords respective to that location. The extraction of situational information from a large corpus of raw tweets adopts Content Word based Tweet Summarization (COWTS) technique. An integration of these modules using real-time location-based mapping and frequency analysis technique gathers multi-dimensional information in the advent of disaster occurrence such as the Kerala and Mississippi floods that were analyzed and validated as test cases. The novelty of this research lies in the application of segmented satellite images for disaster relief using highlighted land cover changes and integration of twitter data by mapping these region-specific filters for obtaining a complete overview of the disaster.
Market Research on IIoT Standard Compliance Monitoring Providers and deriving Attributes for IIoT Compliance Monitoring
Venue: arXiv cs.CR 2023
Year: 2023

Adapting security architectures to common standards like IEC 62443 or ISO 27000 in the Industrial Internet of Things (IIoT) involves complex processes and compliance reports. Automatic monitoring of compliance status would enhance this process. Despite limited research, practical applications exist. This paper conducts a market study on providers implementing IEC 62443 in IIoT, aiming to formulate a catalog of monitorable attributes aligned with the standard. The study reveals challenges, such as a lack of formal separation in security architectures, limiting visibility. Despite these challenges, practical implementations share commonalities, providing insights into viable monitoring properties. The research serves as a crucial entry point into developing a comprehensive catalog of monitorable attributes for IEC 62443 standards in IIoT. Aligned with the IEC 62443 SR catalog of document 3-3, monitorable attributes are derived based on current research about IIoT security and Expert Knowledge. The provided tables serve as an exemplary extract, not exhaustive, defining three types of attributes based on their origin of creation.
A Novel Neural Network-Based Federated Learning System for Imbalanced and Non-IID Data
Venue: arXiv cs.LG 2023
Year: 2023

With the growth of machine learning techniques, privacy of data of users has become a major concern. Most of the machine learning algorithms rely heavily on large amount of data which may be collected from various sources. Collecting these data yet maintaining privacy policies has become one of the most challenging tasks for the researchers. To combat this issue, researchers have introduced federated learning, where a prediction model is learnt by ensuring the privacy of data of clients data. However, the prevalent federated learning algorithms possess an accuracy and efficiency trade-off, especially for non-IID data. In this research, we propose a centralized, neural network-based federated learning system. The centralized algorithm incorporates micro-level parallel processing inspired by the traditional mini-batch algorithm where the client devices and the server handle the forward and backward propagation respectively. We also devise a semi-centralized version of our proposed algorithm. This algorithm takes advantage of edge computing for minimizing the load from the central server, where clients handle both the forward and backward propagation while sacrificing the overall train time to some extent. We evaluate our proposed systems on five well-known benchmark datasets and achieve satisfactory performance in a reasonable time across various data distribution settings as compared to some existing benchmark algorithms.
Match and Locate: low-frequency monocular odometry based on deep feature matching
Venue: arXiv cs.CV 2023
Year: 2023

Accurate and robust pose estimation plays a crucial role in many robotic systems. Popular algorithms for pose estimation typically rely on high-fidelity and high-frequency signals from various sensors. Inclusion of these sensors makes the system less affordable and much more complicated. In this work we introduce a novel approach for the robotic odometry which only requires a single camera and, importantly, can produce reliable estimates given even extremely low-frequency signal of around one frame per second. The approach is based on matching image features between the consecutive frames of the video stream using deep feature matching models. The resulting coarse estimate is then adjusted by a convolutional neural network, which is also responsible for estimating the scale of the transition, otherwise irretrievable using only the feature matching information. We evaluate the performance of the approach in the AISG-SLA Visual Localisation Challenge and find that while being computationally efficient and easy to implement our method shows competitive results with only around $3^{\circ}$ of orientation estimation error and $2m$ of translation estimation error taking the third place in the challenge.